#' Run parameter estimation #' #' \code{runParameterEstimation} runs parameter estimation and returns the results in a list. #' #' The \href{https://jpahle.github.io/CoRC/articles/task_management.html}{online article on managing tasks} provides some further context. #' #' @param randomize_start_values flag #' @param create_parameter_sets flag #' @param calculate_statistics flag #' @param update_model flag #' @param executable flag #' @param parameters corc_opt_parm or list of corc_opt_parm objects #' #' See also \code{\link{defineParameterEstimationParameter}}. #' @param experiments copasi_exp or list of copasi_exp objects #' #' See also \code{\link{defineExperiments}}. #' @eval rox_method_param("Parameter Estimation", "_p_CFitTask") #' @param model A model object. #' @return A list of results. #' @family parameter estimation #' @export runParameterEstimation <- function(randomize_start_values = NULL, create_parameter_sets = NULL, calculate_statistics = NULL, update_model = NULL, executable = NULL, parameters = NULL, experiments = NULL, method = NULL, model = getCurrentModel()) { c_datamodel <- assert_datamodel(model) # does assertions settings <- pe_assemble_settings( randomize_start_values = randomize_start_values, create_parameter_sets = create_parameter_sets, calculate_statistics = calculate_statistics, update_model = update_model, executable = executable ) c_task <- as(c_datamodel$getTask("Parameter Estimation"), "_p_CFitTask") # does assertions method_settings <- pe_assemble_method(method, c_task) c_problem <- as(c_task$getProblem(), "_p_CFitProblem") # does assertions parameter_list <- pe_assemble_parameters(parameters, c_problem) experiment_list <- pe_assemble_experiments(experiments, c_problem, temp_filenames = TRUE) # try to avoid doing changes for performance reasons do_settings <- !is_empty(settings) do_method <- !is_empty(method_settings) do_parameters <- !is_empty(parameter_list) do_experiments <- !is_empty(experiment_list) c_model <- c_datamodel$getModel() tryCatch({ # save all previous settings if (do_settings) pre_settings <- pe_get_settings(c_task) if (do_method) { # keep track of the originally set method pre_method <- c_task$getMethod()$getSubType() # change the method first, then save the settings for the new method if (!is.null(method_settings$method)) c_task$setMethodType(method_settings$method) c_method <- as(c_task$getMethod(), "_p_COptMethod") pre_method_settings <- get_method_settings(c_method, with_name = TRUE) } else { c_method <- as(c_task$getMethod(), "_p_COptMethod") } # apply settings if (do_settings) pe_set_settings(settings, c_task) if (do_method) set_method_settings(method_settings, c_method) if (do_parameters) addParameterEstimationParameter(parameter_list, model = c_datamodel) if (do_experiments) addExperiments(experiment_list, model = c_datamodel) compile_and_check(c_model) # initialize task assert_that( grab_msg(c_task$initializeRaw(OUTPUTFLAG)), msg = "Initializing the task failed." ) # save current settings full_settings <- pe_get_settings(c_task) full_settings$method <- get_method_settings(c_method, with_name = TRUE) # run task process_task(c_task) # get results ret <- pe_get_results(c_task, full_settings) }, finally = { # revert all settings if (do_settings) pe_set_settings(pre_settings, c_task) if (do_method) { set_method_settings(pre_method_settings, c_method) c_task$setMethodType(pre_method) } if (do_parameters) clearParameterEstimationParameters() if (do_experiments) { clearExperiments() # delete all experiment files # pe_assemble_experiments makes sure they are all tempfiles try( experiment_list %>% map_chr(attr_getter("filename")) %>% keep(file.exists) %>% file.remove(), silent = TRUE ) } }) ret } #' Set parameter estimation settings #' #' \code{setParameterEstimationSettings} sets parameter estimation task settings including parameters, experiments and method options. #' #' The \href{https://jpahle.github.io/CoRC/articles/task_management.html}{online article on managing tasks} provides some further context. #' #' @param randomize_start_values flag #' @param create_parameter_sets flag #' @param calculate_statistics flag #' @param update_model flag #' @param executable flag #' @param parameters corc_opt_parm or list of corc_opt_parm objects #' #' See also \code{\link{defineParameterEstimationParameter}}. #' @param experiments copasi_exp or list of copasi_exp objects #' #' See also \code{\link{defineExperiments}}. #' @eval rox_method_param("Parameter Estimation", "_p_CFitTask") #' @param model a model object #' @family parameter estimation #' @export setParameterEstimationSettings <- function(randomize_start_values = NULL, create_parameter_sets = NULL, calculate_statistics = NULL, update_model = NULL, executable = NULL, parameters = NULL, experiments = NULL, method = NULL, model = getCurrentModel()) { c_datamodel <- assert_datamodel(model) # does assertions settings <- pe_assemble_settings( randomize_start_values = randomize_start_values, create_parameter_sets = create_parameter_sets, calculate_statistics = calculate_statistics, update_model = update_model, executable = executable ) c_task <- as(c_datamodel$getTask("Parameter Estimation"), "_p_CFitTask") # does assertions method_settings <- pe_assemble_method(method, c_task) c_problem <- as(c_task$getProblem(), "_p_CFitProblem") # does assertions parameter_list <- pe_assemble_parameters(parameters, c_problem) experiment_list <- pe_assemble_experiments(experiments, c_problem) # experiments and parameters get rolled back when not setting them properly tryCatch( addParameterEstimationParameter(parameter_list, model = c_datamodel), error = function(e) { clearParameterEstimationParameters(c_datamodel) base::stop(e) # stop("Failed when applying parameters.") } ) tryCatch( addExperiments(experiment_list, model = c_datamodel), error = function(e) { clearExperiments(c_datamodel) base::stop(e) # stop("Failed when applying experiments.") } ) # switch to given method if (!is.null(method_settings$method)) c_task$setMethodType(method_settings$method) c_method <- as(c_task$getMethod(), "_p_COptMethod") pe_set_settings(settings, c_task) set_method_settings(method_settings, c_method) invisible() } #' Set parameter estimation settings #' #' \code{getParameterEstimationSettings} gets parameter estimation task settings including method options. #' #' The \href{https://jpahle.github.io/CoRC/articles/task_management.html}{online article on managing tasks} provides some further context. #' #' @param model a model object #' @return A list of parameter estimation task settings including method options. #' @family parameter estimation #' @export getParameterEstimationSettings <- function(model = getCurrentModel()) { c_datamodel <- assert_datamodel(model) c_task <- as(c_datamodel$getTask("Parameter Estimation"), "_p_CFitTask") c_method <- as(c_task$getMethod(), "_p_COptMethod") ret <- pe_get_settings(c_task) ret$method <- get_method_settings(c_method, with_name = TRUE) ret } #' @rdname runParameterEstimation #' @export runPE <- runParameterEstimation #' @rdname setParameterEstimationSettings #' @export setPE<- setParameterEstimationSettings #' @rdname getParameterEstimationSettings #' @export getPE <- getParameterEstimationSettings #' Define a parameter estimation parameter #' #' @param ref value reference #' @param start_value start value #' @param lower_bound lower value bound #' @param upper_bound upper value bound #' @seealso \code{\link{addParameterEstimationParameter}} \code{\link{clearParameterEstimationParameters}} #' @return corc_opt_parm object for input into related functions #' @export defineParameterEstimationParameter <- corc_opt_parm #' Add a parameter estimation parameter #' #' @param ... objects as returned by \code{\link{defineParameterEstimationParameter}}. #' Alternatively, the same parameters as used by \code{\link{defineParameterEstimationParameter}}. #' @param model a model object #' @family parameter estimation #' @seealso \code{\link{defineParameterEstimationParameter}} \code{\link{clearParameterEstimationParameters}} #' @export addParameterEstimationParameter <- function(..., model = getCurrentModel()) { c_datamodel <- assert_datamodel(model) # flatten all args into a single list # this list can be used to check if the user gave only corc_opt_parm arglist_compact <- rlang::squash(unname(list(...))) # if not all are corc_opt_parm, try handing the args to define... so we get corc_opt_parm if (!every(arglist_compact, is.corc_opt_parm)) arglist_compact <- list(defineParameterEstimationParameter(...)) walk(arglist_compact, validate_corc_opt_parm) cl_obj <- map_chr(arglist_compact, "ref") %>% map(xn_to_object, c_datamodel = c_datamodel) # Test if all refs are valid # This can probably be a more elaborate and safe test (by using dn_to_object(accepted_types)) invalid_refs <- map_lgl(cl_obj, is.null) assert_that( !any(invalid_refs), msg = paste0("Given reference(s) ", paste0(which(invalid_refs), collapse = ", "), " are invalid for this model.") ) c_task <- as(c_datamodel$getTask("Parameter Estimation"), "_p_CFitTask") c_problem <- as(c_task$getProblem(), "_p_CFitProblem") walk2( arglist_compact, cl_obj, ~ { c_fititem <- c_problem$addFitItem(.y$getCN()) c_fititem$setStartValue(.x$start) c_fititem$setLowerBound(CCommonName(tolower(as.character(.x$lower)))) c_fititem$setUpperBound(CCommonName(tolower(as.character(.x$upper)))) } ) invisible() } #' Clear all parameter estimation parameters #' #' @param model a model object #' @seealso \code{\link{addParameterEstimationParameter}} \code{\link{defineParameterEstimationParameter}} #' @family parameter estimation #' @export clearParameterEstimationParameters <- function(model = getCurrentModel()) { c_datamodel <- assert_datamodel(model) c_task <- as(c_datamodel$getTask("Parameter Estimation"), "_p_CFitTask") c_problem <- as(c_task$getProblem(), "_p_CFitProblem") walk( seq_len_0(c_problem$getOptItemSize()), ~ c_problem$removeOptItem(0L) ) invisible() } new_copasi_exp <- function(x, experiment_type, experiments, types, mappings, weights, weight_method, normalize_weights_per_experiment, filename) { assert_that( is.string(experiment_type), is.character(types), has_names(types), is.character(mappings), has_names(mappings), is.numeric(weights), noPureNA(weights), has_names(weights), is.string(weight_method), is.flag(normalize_weights_per_experiment), is.string(filename) ) x <- tibble::as_tibble(x) experiments <- tibble::as_tibble(experiments) structure( x, class = c("copasi_exp", class(x)), experiment_type = experiment_type, experiments = experiments, types = types, mappings = mappings, weights = weights, weight_method = weight_method, normalize_weights_per_experiment = normalize_weights_per_experiment, filename = filename ) } #' @export is.copasi_exp <- function(x) { inherits(x, "copasi_exp") } #' @method format copasi_exp #' @export format.copasi_exp <- function (x, ...) { c( NextMethod(), "# Experiment Type:", format(attr(x, "experiment_type")), "# Experiments:", format(attr(x, "experiments")), "# Types:", format(attr(x, "types")) %>% paste0(names(.), ": ", .), "# Mappings:", format(attr(x, "mappings")) %>% paste0(names(.), ": ", .), "# Weights:", format(attr(x, "weights")) %>% paste0(names(.), ": ", .), "# Weight Method:", format(attr(x, "weight_method")), "# Normalize Weights per Experiment:", format(attr(x, "normalize_weights_per_experiment")), "# Filename:", format(attr(x, "filename")) ) } exp_weight_methods <- tolower(names(.__E___CExperiment__WeightMethod)) exp_allowed_types <- c("time", "independent", "dependent", "ignore") #' @export copasi_exp <- function(experiment_type = c("time_course", "steady_state"), data = NULL, types = NULL, mappings = NULL, weights = NULL, weight_method = NULL, normalize_weights_per_experiment = FALSE, filename = NULL) { types <- to_param_vector(types, "character") if (!is.null(mappings)) mappings <- to_param_vector(mappings, "character") if (!is.null(weights)) weights <- to_param_vector(weights, "numeric") # experiment_type experiment_type <- rlang::arg_match(experiment_type) experiment_type <- c("time_course" = "timeCourse", "steady_state" = "steadyState")[experiment_type] # data if (is.data.frame(data)) data <- list(data) assert_that(every(data, is.data.frame)) data <- map(data, tibble::as_tibble) # get experiment names from names of data or use list position ("Experiment_x") experiment_names <- names(data) %||% rep_along(data, NA_character_) missing_names <- which(is.na(experiment_names)) experiment_names[missing_names] <- paste0("Experiment_", missing_names) # gather info on where the individual experiments start because they all get merged experiment_lengths <- map_int(data, nrow) experiment_lastrows <- cumsum(experiment_lengths) data <- vctrs::vec_rbind(!!!data, .name_repair = "check_unique") data_cols <- names(data) # types assert_that( has_names(types) && !anyDuplicated(names(types)) && all(names(types) %in% data_cols) || length(types) == length(data_cols) ) types <- tolower(types) types <- args_match(types, exp_allowed_types) if (has_names(types)) { # make a full vector with default values and fill with specified ones types <- replace(rep_along(data_cols, "ignore"), match(names(types), data_cols), types) } names(types) <- data_cols if (experiment_type == "timeCourse") assert_that(sum(types == "time") == 1L, msg = 'Time course experiements need exactly one "time" mapping.') else if (experiment_type == "steadyState") assert_that(!any(types == "time"), msg = 'Steady state experiements cannot have a "time" mapping.') # mappings mappings <- mappings %||% data_cols if (!has_names(mappings)) names(mappings) <- data_cols assert_that(!anyDuplicated(names(mappings)) && all(names(mappings) %in% data_cols)) # all mappings to time and ignore are forced to be blank mappings[names(types)[types %in% c("time", "ignore")]] <- "" # weights weights <- weights %||% rep_along(data_cols, NaN) assert_that(noPureNA(weights)) if (!has_names(weights)) names(weights) <- data_cols assert_that(!anyDuplicated(names(weights)) && all(names(weights) %in% data_cols)) # all weights for type time, ignore and independent are forced to be NA weights[names(types)[types %in% c("time", "ignore", "independent")]] <- NaN if (is.null(weight_method)) { weight_method <- toupper(exp_weight_methods[1]) } else { weight_method <- tolower(weight_method) weight_method <- rlang::arg_match(weight_method, exp_weight_methods) weight_method <- toupper(weight_method) } assert_that(is.flag(normalize_weights_per_experiment), noNA(normalize_weights_per_experiment)) # filename assert_that(is.null(filename) || is.string(filename) && noNA(filename)) if (is.null(filename)) # if no filename given, just use random one. filename <- stringr::str_sub(tempfile("CoRC_exp_", ""), 2L) if (!has_extension(filename, "txt")) filename <- paste0(filename, ".txt") new_copasi_exp( data, experiment_type = experiment_type, experiments = tibble::tibble( name = experiment_names, first_row = c(1L, head(experiment_lastrows + 1L, -1L)), last_row = experiment_lastrows, .rows = length(experiment_names) ), types = types, mappings = mappings, weights = weights, weight_method = weight_method, normalize_weights_per_experiment = normalize_weights_per_experiment, filename = filename ) } #' Define a parameter estimation experiment #' #' \code{defineExperiments} defines a set of experiments given as tidy data frame to the given model. #' #' CoRC uses it's own methodology for defining experimental data for use with a COPASI model. #' To this end it is required that experimental data be imported to R by the user and transformed to tidy data. #' For help on data import and tidying see: \code{vignette("tidy-data", "tidyr")}. #' This function adds required metadata to experimental data for use with CoRC. #' #' @param experiment_type string #' @param data list of tidy data frames #' @eval paste0("@param types data column types as character vector #' #' Allowed types of columns are: ", rox_print_v(exp_allowed_types), ". #' #' Type 'time' is only allowed for time course experiments. #' #' Can be a named vector to only specify for a subset of data columns.") #' @param mappings data column mappings as character vector #' #' Expects value references. #' #' If no mappings are given, column names can serve as mappings. #' #' Can be a named vector to only specify for a subset of data columns. #' @param weights data column weights as numeric vector #' #' `NaN` corresponds to automatic weight. #' #' Can be a named vector to only specify for a subset of data columns. #' @eval paste0("@param weight_method string #' #' Allowed methods: ", rox_print_v(exp_weight_methods), ".") #' @param normalize_weights_per_experiment flag #' @param filename optional string #' #' When adding the experiments to a COPASI model, this filename will be used. #' In use cases, where experiments are only used temporarily, the filename is ignored. #' @return copasi_exp object for input into related functions #' @seealso \code{\link{addExperiments}} \code{\link{clearExperiments}} #' @family parameter estimation #' @export defineExperiments <- copasi_exp #' Add a parameter estimation experiment #' #' @param ... objects as returned by \code{\link{defineExperiments}}. #' Alternatively, the same parameters as used by \code{\link{defineExperiments}}. #' @param model a model object #' @seealso \code{\link{defineExperiments}} \code{\link{clearExperiments}} #' @family parameter estimation #' @export addExperiments <- function(..., model = getCurrentModel()) { c_datamodel <- assert_datamodel(model) # flatten all args into a single list # this list can be used to check if the user gave only copasi_exp arglist_compact <- rlang::squash(unname(list(...))) # if not all are copasi_exp, try handing the args to define... so we get copasi_exp if (!every(arglist_compact, is.copasi_exp)) arglist_compact <- list(defineExperiments(...)) c_task <- as(c_datamodel$getTask("Parameter Estimation"), "_p_CFitTask") c_problem <- as(c_task$getProblem(), "_p_CFitProblem") c_experiment_set <- c_problem$getExperimentSet() for (args in arglist_compact) { experiment_type <- attr(args, "experiment_type") experiments <- attr(args, "experiments") types <- attr(args, "types") mappings <- attr(args, "mappings") weights <- attr(args, "weights") weight_method <- attr(args, "weight_method") normalize_weights_per_experiment <- attr(args, "normalize_weights_per_experiment") filename <- attr(args, "filename") # Create experiment file assert_that( # If the user has set a manual filename, try to be safe and not overwrite anything !file.exists(filename) || grepl("CoRC_exp_[0-9a-f]+\\.txt$", filename), msg = paste0('Experiment file "', filename, '" already exists.') ) assert_that(file.create(filename)) # for write out, we need to convert numeric to character, to conserve NaN args_out <- args for (i in seq_len(length(args_out))) if (is.numeric(args_out[[i]])) args_out[[i]] <- as.character(args_out[[i]]) readr::write_tsv(args_out, filename, na = "NA") # make sure the file gets deleted on error tryCatch({ # Construct individual experiments cl_experiments <- pmap(experiments, function(name, first_row, last_row, ...) { exp <- avert_gc(CExperiment(c_experiment_set, name)) exp$setFirstRow(first_row + 1L) exp$setLastRow(last_row + 1L) exp }) col_count <- ncol(args) col_names <- colnames(args) # Set all experiment's settings walk_swig(cl_experiments, "setHeaderRow", 1L) walk_swig(cl_experiments, "setFileName", normalizePathC(filename)) walk_swig(cl_experiments, "setExperimentType", experiment_type) walk_swig(cl_experiments, "setNumColumns", col_count) walk_swig(cl_experiments, "setWeightMethod", weight_method) walk_swig(cl_experiments, "setNormalizeWeightsPerExperiment", normalize_weights_per_experiment) # Get the object maps and assign roles and mappings cl_object_maps <- map_swig(cl_experiments, "getObjectMap") walk_swig(cl_object_maps, "setNumCols", col_count) # Transfer values from named vectors to a full representation of all data columns types_ordered <- rep("ignore", col_count) types_ordered[match(names(types), col_names)] <- types mappings_ordered <- rep("", col_count) mappings_ordered[match(names(mappings), col_names)] <- map(mappings, xn_to_object, c_datamodel = c_datamodel) %>% map_chr(get_cn) %>% replace_na("") weights_ordered <- rep(NaN, col_count) weights_ordered[match(names(weights), col_names)] <- weights # We have a list of object_maps and all need the same types and mappings types_ordered %>% iwalk(~ walk_swig(cl_object_maps, "setRole", .y - 1L, .x)) mappings_ordered %>% iwalk(~ walk_swig(cl_object_maps, "setObjectCN", .y - 1L, .x)) weights_ordered %>% iwalk(~ walk_swig(cl_object_maps, "setScale", .y - 1L, .x)) # Add all experiments to COPASI cl_experiments %>% walk(~ c_experiment_set$addExperiment(.x)) # possibly compile # c_experiment_set$compile(problem$getMathContainer()) }, error = function(e) { file.remove(filename) base::stop(e) }) } invisible() } #' Clear all parameter estimation experiments #' #' @param model a model object #' @seealso \code{\link{addExperiments}} #' @family parameter estimation #' @export clearExperiments <- function(model = getCurrentModel()) { c_datamodel <- assert_datamodel(model) c_task <- as(c_datamodel$getTask("Parameter Estimation"), "_p_CFitTask") c_problem <- as(c_task$getProblem(), "_p_CFitProblem") c_experiment_set <- c_problem$getExperimentSet() replicate( n = c_experiment_set$getExperimentCount(), expr = c_experiment_set$removeExperiment(0L) ) invisible() } #' Clear all parameter estimation validation data. #' #' @param model a model object #' @family parameter estimation #' @export clearValidations <- function(model = getCurrentModel()) { c_datamodel <- assert_datamodel(model) c_task <- as(c_datamodel$getTask("Parameter Estimation"), "_p_CFitTask") c_problem <- as(c_task$getProblem(), "_p_CFitProblem") c_crossvalidation_set <- c_problem$getCrossValidationSet() replicate( n = c_crossvalidation_set$getExperimentCount(), expr = c_crossvalidation_set$removeExperiment(0L) ) invisible() } pe_assemble_parameters <- function(parameters, c_problem) { assert_that(is.null(parameters) || is.list(parameters) && every(parameters, is.corc_opt_parm) || is.corc_opt_parm(parameters)) if (is.corc_opt_parm(parameters)) parameters <- list(parameters) if (is_empty(parameters)) return(list()) assert_that( c_problem$getOptItemSize() == 0L, msg = "This function can not set parameters if there are already parameters set in COPASI. Consider using `ParameterEstimationParameters()`." ) walk(parameters, validate_corc_opt_parm) parameters } pe_assemble_experiments <- function(experiments, c_problem, temp_filenames = FALSE) { assert_that(is.null(experiments) || is.list(experiments) && every(experiments, is.copasi_exp) || is.copasi_exp(experiments)) if (is.copasi_exp(experiments)) experiments <- list(experiments) if (is_empty(experiments)) return(list()) assert_that( c_problem$getExperimentSet()$getExperimentCount() == 0L, msg = "This function can not set experiments if there are already experiments set in COPASI. Consider using `clearExperiments()`." ) # force temporary experiment file names so they can be deleted safely if (temp_filenames) experiments <- experiments %>% map(~ { attr(.x, "filename") <- tempfile("CoRC_exp_", fileext = ".txt") # attr(.x, "filename") <- stringr::str_sub(tempfile("CoRC_exp_", "", ".txt"), 2L) .x }) experiments } # The following functions should be the basis for implementation of any task # They should allow for a common workflow with most tasks # does assertions # returns a list of settings pe_assemble_settings <- function(randomize_start_values, create_parameter_sets, calculate_statistics, update_model, executable) { assert_that( is.null(randomize_start_values) || is.flag(randomize_start_values) && noNA(randomize_start_values), is.null(create_parameter_sets) || is.flag(create_parameter_sets) && noNA(create_parameter_sets), is.null(calculate_statistics) || is.flag(calculate_statistics) && noNA(calculate_statistics), is.null(update_model) || is.flag(update_model) && noNA(update_model), is.null(executable) || is.flag(executable) && noNA(executable) ) list( randomize_start_values = randomize_start_values, create_parameter_sets = create_parameter_sets, calculate_statistics = calculate_statistics, update_model = update_model, executable = executable ) %>% discard(is.null) } # does assertions # returns a list of method settings pe_assemble_method <- function(method, c_task) { if (is.null(method)) return(list()) assert_that( is.string(method) || is.list(method) && (is_empty(method) || !is.null(names(method))), msg = "method must be a string (a length one character vector) or a named list." ) if (is_scalar_character(method)) method <- list(method = method) if (hasName(method, "method")) { valid_methods <- names(.__E___CTaskEnum__Method)[c_task$getValidMethods() + 1L] # hack to get nice error message if method string is not accepted. method$method <- args_match(method$method, name = "method", valid_methods) } method } # gets full list of settings pe_get_settings <- function(c_task) { c_problem <- as(c_task$getProblem(), "_p_CFitProblem") list( randomize_start_values = as.logical(c_problem$getRandomizeStartValues()), create_parameter_sets = as.logical(c_problem$getCreateParameterSets()), calculate_statistics = as.logical(c_problem$getCalculateStatistics()), update_model = as.logical(c_task$isUpdateModel()), executable = as.logical(c_task$isScheduled()) ) } # sets all settings given in list pe_set_settings <- function(data, c_task) { if (is_empty(data)) return() c_problem <- as(c_task$getProblem(), "_p_CFitProblem") if (!is.null(data$randomize_start_values)) c_problem$setRandomizeStartValues(data$randomize_start_values) if (!is.null(data$create_parameter_sets)) c_problem$setCreateParameterSets(data$create_parameter_sets) if (!is.null(data$calculate_statistics)) c_problem$setCalculateStatistics(data$calculate_statistics) if (!is.null(data$update_model)) c_task$setUpdateModel(data$update_model) if (!is.null(data$executable)) c_task$setScheduled(data$executable) } # gathers all results pe_get_results <- function(c_task, settings) { c_problem <- as(c_task$getProblem(), "_p_CFitProblem") c_method <- as(c_task$getMethod(), "_p_COptMethod") cl_items <- get_sv(c_problem$getOptItemList()) %>% map(as, Class = "_p_CFitItem") c_experiment_set <- c_problem$getExperimentSet() cl_experiments <- seq_len_0(c_experiment_set$getExperimentCount()) %>% map(~ c_experiment_set$getExperiment(.x)) cl_dependent_obj <- swigfix_resolve_obj_cvector(c_experiment_set, CExperimentSet_getDependentObjects, "CObjectInterface") evals <- c_problem$getFunctionEvaluations() evaltime <- c_problem$getExecutionTime() main <- list( "Objective Value" = c_problem$getSolutionValue(), "Root Mean Square" = c_problem$getRMS(), "Standard Deviation" = c_problem$getStdDeviation(), "Validation Objective Value" = c_problem$getCrossValidationSolutionValue(), "Validation Root Mean Square" = c_problem$getCrossValidationRMS(), "Validation Standard Deviation" = c_problem$getCrossValidationSD(), "Function Evaluations" = evals, "CPU Time [s]" = evaltime, "Evaluations/second [1/s]" = evals / evaltime ) %>% transform_names() vals <- get_cv(c_problem$getSolutionVariables()) std_dev <- get_cv(c_problem$getVariableStdDeviations()) parameters <- tibble::tibble( "Parameter" = get_key(cl_items), "Lower Bound" = map_swig_dbl(cl_items, "getLowerBoundValue"), "Start Value" = map_swig_dbl(cl_items, "getLastStartValue"), "Value" = vals, "Upper Bound" = map_swig_dbl(cl_items, "getUpperBoundValue"), "Std. Deviation" = std_dev, "Coeff. of Variation [%]" = abs(100 * std_dev / vals), "Gradient" = get_cv(c_problem$getVariableGradients()), .rows = length(cl_items), .name_repair = transform_names_worker ) experiments <- tibble::tibble( "Experiment" = map_swig_chr(cl_experiments, "getObjectName"), "Objective Value" = map_swig_dbl(cl_experiments, "getObjectiveValue"), "Root Mean Square" = map_swig_dbl(cl_experiments, "getRMS"), "Error Mean" = map_swig_dbl(cl_experiments, "getErrorMean"), "Error Mean Std. Deviation" = map_swig_dbl(cl_experiments, "getErrorMeanSD"), .rows = length(cl_experiments), .name_repair = transform_names_worker ) fitted_values <- tibble::tibble( "Fitted Value" = get_key(cl_dependent_obj), "Objective Value" = get_cv(c_experiment_set$getDependentObjectiveValues()), "Root Mean Square" = get_cv(c_experiment_set$getDependentRMS()), "Error Mean" = get_cv(c_experiment_set$getDependentErrorMean()), "Error Mean Std. Deviation" = get_cv(c_experiment_set$getDependentErrorMeanSD()), .rows = length(cl_dependent_obj), .name_repair = transform_names_worker ) correlation <- get_annotated_matrix(c_problem$getCorrelations()) fim <- get_annotated_matrix(c_problem$getFisherInformation()) fim_eigenvalues <- get_annotated_matrix(c_problem$getFisherInformationEigenvalues()) fim_eigenvectors <- get_annotated_matrix(c_problem$getFisherInformationEigenvectors()) fim_scaled <- get_annotated_matrix(c_problem$getScaledFisherInformation()) fim_scaled_eigenvalues <- get_annotated_matrix(c_problem$getScaledFisherInformationEigenvalues()) fim_scaled_eigenvectors <- get_annotated_matrix(c_problem$getScaledFisherInformationEigenvectors()) protocol <- c_method$getMethodLog()$getPlainLog() list( settings = settings, main = main, parameters = parameters, experiments = experiments, fitted_values = fitted_values, correlation = correlation, fim = fim, fim_eigenvalues = fim_eigenvalues, fim_eigenvectors = fim_eigenvectors, fim_scaled = fim_scaled, fim_scaled_eigenvalues = fim_scaled_eigenvalues, fim_scaled_eigenvectors = fim_scaled_eigenvectors, protocol = protocol ) }